ergo
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Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen. More...
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Functions | |
int | get_related_integrals_hermite (const IntegralInfo &integralInfo, const JK::ExchWeights ¶msCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList) |
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
int get_related_integrals_hermite | ( | const IntegralInfo & | integralInfo, |
const JK::ExchWeights & | paramsCAM, | ||
int | n1max, | ||
int | noOfMonomials_1, | ||
int | n2max, | ||
int | noOfMonomials_2, | ||
ergo_real | dx0, | ||
ergo_real | dx1, | ||
ergo_real | dx2, | ||
ergo_real | alpha0, | ||
ergo_real | resultPreFactor, | ||
ergo_real * | primitiveIntegralList | ||
) |
References JK::ExchWeights::alpha, JK::ExchWeights::beta, IntegralInfo::BoysFunction(), JK::ExchWeights::computeRangeSeparatedExchange, monomial_struct::ix, monomial_struct::iy, monomial_struct::iz, IntegralInfo::monomial_info, monomial_info_struct::monomial_list, JK::ExchWeights::mu, monomial_info_struct::no_of_monomials_list, template_blas_exp(), template_blas_pow(), and template_blas_sqrt().
Referenced by do_1e_repulsion_integral_derivatives_using_symb_info(), do_1e_repulsion_integral_using_symb_info_h(), IntegratorWithMemory::do_2e_integral(), do_2e_integral_using_symb_info_h(), do_interaction_recursive(), do_interaction_recursive_2(), get_J_contribs_from_2_interacting_boxes(), get_K_contribs_from_2_interacting_boxes(), and get_related_integrals_h().